N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C16H22N4OS2 — CID 86919102

IUPACN-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCCNc1nnc(SC(C)C(=O)Nc2cccc(C)c2C)s1
InChIInChI=1S/C16H22N4OS2/c1-5-9-17-15-19-20-16(23-15)22-12(4)14(21)18-13-8-6-7-10(2)11(13)3/h6-8,12H,5,9H2,1-4H3,(H,17,19)(H,18,21)
InChIKeyKKDPDKBXDYRJSE-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.10
Rot. Bonds7

About N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 86919102) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID86919102
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC NameN-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCCNc1nnc(SC(C)C(=O)Nc2cccc(C)c2C)s1
InChIInChI=1S/C16H22N4OS2/c1-5-9-17-15-19-20-16(23-15)22-12(4)14(21)18-13-8-6-7-10(2)11(13)3/h6-8,12H,5,9H2,1-4H3,(H,17,19)(H,18,21)
InChIKeyKKDPDKBXDYRJSE-UHFFFAOYSA-N
XLogP4.10
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993456
(2S)-N-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8911091
N-(3-chloro-2-methylphenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236880
(2S)-N-(2,6-difluorophenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993497
(2S)-N-[2-(difluoromethoxy)phenyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993580
(2R)-N-(2,5-dichlorophenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8910854
(2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 41073533
(2S)-N-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993441
N-(2-propan-2-ylpyrazol-3-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46826499
N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42963425
N'-[(2S)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8911593
(2S)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9378718

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 86919102) is N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCCNc1nnc(SC(C)C(=O)Nc2cccc(C)c2C)s1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is KKDPDKBXDYRJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-5-9-17-15-19-20-16(23-15)22-12(4)14(21)18-13-8-6-7-10(2)11(13)3/h6-8,12H,5,9H2,1-4H3,(H,17,19)(H,18,21).
What are the key properties of N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 350.51 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 86919102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).